2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane

C13H21FO2 — CID 22876141

IUPAC2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CC=C(F)CC2)OC1
InChIInChI=1S/C13H21FO2/c1-2-3-10-8-15-13(16-9-10)11-4-6-12(14)7-5-11/h6,10-11,13H,2-5,7-9H2,1H3
InChIKeyXHBQFRYDBXPHSB-UHFFFAOYSA-N
MW228.31 g/mol
LogP3.43
Rot. Bonds3

About 2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane

2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane (PubChem CID 22876141) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is 2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane
PubChem CID22876141
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Name2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CC=C(F)CC2)OC1
InChIInChI=1S/C13H21FO2/c1-2-3-10-8-15-13(16-9-10)11-4-6-12(14)7-5-11/h6,10-11,13H,2-5,7-9H2,1H3
InChIKeyXHBQFRYDBXPHSB-UHFFFAOYSA-N
XLogP3.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane?
The IUPAC name of 2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane (CID 22876141) is 2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane?
The canonical SMILES for 2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane is CCCC1COC(C2CC=C(F)CC2)OC1.
What is the InChIKey of 2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane?
The InChIKey is XHBQFRYDBXPHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO2/c1-2-3-10-8-15-13(16-9-10)11-4-6-12(14)7-5-11/h6,10-11,13H,2-5,7-9H2,1H3.
What are the key properties of 2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane?
2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane has a molecular weight of 228.31 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohex-3-en-1-yl)-5-propyl-1,3-dioxane is sourced from PubChem (CID 22876141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).